11-[4-(methylaminomethyl)phenyl]-12-(4-propan-2-ylphenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one

C27H28N4O — CID 136609301

IUPAC11-[4-(methylaminomethyl)phenyl]-12-(4-propan-2-ylphenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
SMILESCNCc1ccc(C2Nc3cccc4c(=O)[nH]nc(c34)C2c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C27H28N4O/c1-16(2)18-11-13-19(14-12-18)23-25(20-9-7-17(8-10-20)15-28-3)29-22-6-4-5-21-24(22)26(23)30-31-27(21)32/h4-14,16,23,25,28-29H,15H2,1-3H3,(H,31,32)
InChIKeyLNKHAIHSZFPICP-UHFFFAOYSA-N
MW424.55 g/mol
LogP5.06
Rot. Bonds5

About 11-[4-(methylaminomethyl)phenyl]-12-(4-propan-2-ylphenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one

11-[4-(methylaminomethyl)phenyl]-12-(4-propan-2-ylphenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (PubChem CID 136609301) has the molecular formula C27H28N4O and a molecular weight of 424.55 g/mol. Its IUPAC name is 11-[4-(methylaminomethyl)phenyl]-12-(4-propan-2-ylphenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one.

Molecular Properties

Compound Name11-[4-(methylaminomethyl)phenyl]-12-(4-propan-2-ylphenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
PubChem CID136609301
Molecular FormulaC27H28N4O
Molecular Weight424.55 g/mol
Exact Mass424.23
IUPAC Name11-[4-(methylaminomethyl)phenyl]-12-(4-propan-2-ylphenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
SMILESCNCc1ccc(C2Nc3cccc4c(=O)[nH]nc(c34)C2c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C27H28N4O/c1-16(2)18-11-13-19(14-12-18)23-25(20-9-7-17(8-10-20)15-28-3)29-22-6-4-5-21-24(22)26(23)30-31-27(21)32/h4-14,16,23,25,28-29H,15H2,1-3H3,(H,31,32)
InChIKeyLNKHAIHSZFPICP-UHFFFAOYSA-N
XLogP5.06
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 11-[4-(methylaminomethyl)phenyl]-12-(4-propan-2-ylphenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[4-(methylaminomethyl)phenyl]-12-(4-propan-2-ylphenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The IUPAC name of 11-[4-(methylaminomethyl)phenyl]-12-(4-propan-2-ylphenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (CID 136609301) is 11-[4-(methylaminomethyl)phenyl]-12-(4-propan-2-ylphenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one.
What is the SMILES notation for 11-[4-(methylaminomethyl)phenyl]-12-(4-propan-2-ylphenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The canonical SMILES for 11-[4-(methylaminomethyl)phenyl]-12-(4-propan-2-ylphenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one is CNCc1ccc(C2Nc3cccc4c(=O)[nH]nc(c34)C2c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 11-[4-(methylaminomethyl)phenyl]-12-(4-propan-2-ylphenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The InChIKey is LNKHAIHSZFPICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O/c1-16(2)18-11-13-19(14-12-18)23-25(20-9-7-17(8-10-20)15-28-3)29-22-6-4-5-21-24(22)26(23)30-31-27(21)32/h4-14,16,23,25,28-29H,15H2,1-3H3,(H,31,32).
What are the key properties of 11-[4-(methylaminomethyl)phenyl]-12-(4-propan-2-ylphenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
11-[4-(methylaminomethyl)phenyl]-12-(4-propan-2-ylphenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one has a molecular weight of 424.55 g/mol, XLogP of 5.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(methylaminomethyl)phenyl]-12-(4-propan-2-ylphenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one is sourced from PubChem (CID 136609301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).